(4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

C26H27NO4 — CID 7946361

IUPAC(4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCOc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OCC(C)C
InChIInChI=1S/C26H27NO4/c1-16(2)15-31-23-14-17(11-12-22(23)30-3)13-18-7-6-9-20-24(26(28)29)19-8-4-5-10-21(19)27-25(18)20/h4-5,8,10-14,16H,6-7,9,15H2,1-3H3,(H,28,29)/b18-13+
InChIKeyMVJNBFCESYUAJI-QGOAFFKASA-N
MW417.51 g/mol
LogP5.85
Rot. Bonds6

About (4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

(4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 7946361) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID7946361
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name(4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCOc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OCC(C)C
InChIInChI=1S/C26H27NO4/c1-16(2)15-31-23-14-17(11-12-22(23)30-3)13-18-7-6-9-20-24(26(28)29)19-8-4-5-10-21(19)27-25(18)20/h4-5,8,10-14,16H,6-7,9,15H2,1-3H3,(H,28,29)/b18-13+
InChIKeyMVJNBFCESYUAJI-QGOAFFKASA-N
XLogP5.85
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946364
4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3958469
4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4275089
cyanomethyl (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6535732
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 135591214
(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946339
(4E)-4-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6524431
4-[(3-methylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3377356
(4Z)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 86767876
4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3748703
(3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 6529094
[2-(cyclopropylamino)-2-oxoethyl] (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6018077

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 7946361) is (4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OCC(C)C.
What is the InChIKey of (4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is MVJNBFCESYUAJI-QGOAFFKASA-N. The full InChI is InChI=1S/C26H27NO4/c1-16(2)15-31-23-14-17(11-12-22(23)30-3)13-18-7-6-9-20-24(26(28)29)19-8-4-5-10-21(19)27-25(18)20/h4-5,8,10-14,16H,6-7,9,15H2,1-3H3,(H,28,29)/b18-13+.
What are the key properties of (4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
(4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 7946361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).